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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photoactivity of Molecule-TiO2 Clusters with Time-Dependent Density-Functional Theory
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Photoactivity of Molecule-TiO2 Clusters with Time-Dependent Density-Functional Theory

机译：时变密度泛函理论的分子TiO2团簇的光活性

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摘要

The interaction of molecules with titanium oxide substrates may lead to substantial modifications of their optical properties, in particular a red shift of the absorption spectrum compared to that of bare titania. In the present paper we discuss the role of the interface between two molecules, catechol and dopamine, with gas-phase (TiO2)(N) clusters (N = 2, 4, 6). We studied, for the interface, the bidentate modes (the molecule bonded to two Ti sites via its two oxygen sites), which was the most energetically favorable, followed by the chelated modes (the molecule bonded to one Ti site via its two oxygen sites), and the monodentate mode (the molecule bonded to one Ti site via one oxygen site). The absorption spectra were calculated with time-dependent functional-theory with CAM-B3LYP for the description of charge-transfer excitations. We observe a red shift of the molecule/cluster systems with respect to the molecules and clusters alone. Moreover, the chelated mode was found to present bands at lower energies than the other modes, making it the most interesting mode to tune the absorption edge of these systems.
机译：分子与氧化钛基质的相互作用可能导致其光学性质的显着改变，特别是与裸露的二氧化钛相比，吸收光谱的红移。在本文中，我们讨论了邻苯二酚和多巴胺这两个分子与气相（TiO2）（N）簇（N = 2、4、6）之间的界面作用。对于界面，我们研究了最有利于能量的双齿模式（分子通过两个氧位点键合到两个Ti位点），然后是螯合模式（分子通过两个氧位点键合到一个Ti位点上） ）和单齿模式（分子通过一个氧位点键合到一个Ti位点）。使用随时间变化的泛函理论和CAM-B3LYP计算吸收光谱，以描述电荷转移激发。我们观察到相对于单独的分子和簇，分子/簇系统发生红移。而且，发现螯合模式以比其他模式更低的能量呈现能带，这使其成为调节这些系统吸收边缘的最有趣的模式。

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